Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N2 H7+

Journal of Chemical Physics

Volumn 129, Issue 12, 2008, Pages

  Garcia Fernandez P ^a   Garcia Canales L ^a,b   Garcia Lastra J M ^c   Junquera, J ^a   Moreno, M ^a   Aramburu, J A ^a  

^a UNIVERSITY OF CANTABRIA   (Spain)

^b UNIVERSITY OF OVIEDO   (Spain)

^c UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; BINDING SITES; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DISCRETE FOURIER TRANSFORMS; GEOMETRY; HYDROGEN; HYDROGEN BONDS; ION EXCHANGE; MIXING; MOLECULAR ORBITALS; MOLECULAR PHYSICS; MOLECULES; MOLYBDENUM; NONMETALS; OPTIMIZATION; ORBITAL TRANSFER; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM ELECTRONICS; QUANTUM THEORY; STRUCTURAL OPTIMIZATION; SULFUR COMPOUNDS;

AB-INITIO; ANHARMONIC COUPLINGS; CHARGE-TRANSFER MODELS; CONFIGURATION INTERACTION; DFT CALCULATIONS; DINGER EQUATION; ELECTRONIC CHARGES; ENERGY SURFACES; FOURTH ORDER; G MODES; GEOMETRY OPTIMIZATIONS; GROUND-STATE; HARTREE-FOCK; JAHN-TELLER; LOCAL-DENSITY APPROXIMATIONS; LOW BARRIER HYDROGEN BONDS; LOW-LYING EXCITED STATES; MOLECULAR ORBITAL; PSEUDO-JAHN-TELLER COUPLING; QUANTUM EFFECTS; SMALL ENERGIES; VIBRATIONAL MODE; VIBRONIC ANALYSIS; WAVE FUNCTIONS; WELL STRUCTURE;

PROTON TRANSFER;

AMMONIA; CATION; PROTON; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; DIMERIZATION; HYDROGEN BOND; MOTION; QUANTUM THEORY; VIBRATION;

AMMONIA; CATIONS; DIMERIZATION; HYDROGEN BONDING; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOTION; PROTONS; QUANTUM THEORY; VIBRATION; WATER;

EID: 52949109724     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2980053     Document Type: Article

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